OSADHI - Online Structural and Analytics based Database for Herbs of India

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Cycloartocarpesin


Physiochemical Properties
Molecular Weight 352.342 nRot 1
Heavy Atom Molecular Weight 336.214 nRig 23
Exact Molecular Weight 352.095 nRing 4
Solubility: LogS -3.512 nHRing 2
Solubility: LogP 4.683 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 48.8807
nHD 3 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.616
Synth 2.999
Natural Product Likeliness 2.39
NR-PPAR-gamma 0.985
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.011
HIA 0.033
CACO-2 -4.809
Distribution
MDCK 0.0000146
BBB 0.006
PPB 0.996394
VDSS 0.427
Metabolism
FU 0.0280374
CYP1A2-inh 0.944
CYP1A2-sub 0.462
CYP2c19-inh 0.703
CYP2c19-sub 0.058
CYP2c9-inh 0.86
CYP2c9-sub 0.918
CYP2d6-inh 0.847
CYP2d6-sub 0.484
CYP3a4-inh 0.704
CYP3a4-sub 0.128
Excretion
CL 2.825
T12 0.597
Toxicity
hERG 0.028
Ames 0.217
ROA 0.061
SkinSen 0.821
Carcinogencity 0.664
EI 0.686
Respiratory 0.455
NR-Aromatase 0.923
Antiviral Prediction
Antiviral Yes
Prediction 0.837326
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.